Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A' |
hartrees | |
---|---|
Energy at 0K | -234.229729 |
Energy at 298.15K | -234.241867 |
HF Energy | -234.229729 |
Nuclear repulsion energy | 241.973310 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3156 | 3009 | 18.78 | |||
2 | A' | 3074 | 2931 | 9.66 | |||
3 | A' | 3064 | 2922 | 25.68 | |||
4 | A' | 3060 | 2918 | 13.59 | |||
5 | A' | 3053 | 2911 | 61.42 | |||
6 | A' | 2980 | 2842 | 27.44 | |||
7 | A' | 2979 | 2841 | 3.32 | |||
8 | A' | 2972 | 2834 | 12.66 | |||
9 | A' | 1668 | 1590 | 12.25 | |||
10 | A' | 1529 | 1458 | 15.10 | |||
11 | A' | 1523 | 1452 | 5.61 | |||
12 | A' | 1508 | 1438 | 13.88 | |||
13 | A' | 1452 | 1384 | 0.37 | |||
14 | A' | 1412 | 1347 | 8.28 | |||
15 | A' | 1396 | 1331 | 13.04 | |||
16 | A' | 1328 | 1267 | 3.13 | |||
17 | A' | 1275 | 1215 | 0.78 | |||
18 | A' | 1178 | 1123 | 3.83 | |||
19 | A' | 1107 | 1055 | 20.60 | |||
20 | A' | 1011 | 964 | 2.34 | |||
21 | A' | 944 | 900 | 0.83 | |||
22 | A' | 879 | 839 | 2.10 | |||
23 | A' | 712 | 679 | 1.47 | |||
24 | A' | 505 | 482 | 2.27 | |||
25 | A' | 431 | 411 | 0.35 | |||
26 | A' | 324 | 309 | 0.35 | |||
27 | A' | 273 | 260 | 0.39 | |||
28 | A' | 260 | 248 | 0.19 | |||
29 | A" | 3059 | 2917 | 16.53 | |||
30 | A" | 3048 | 2906 | 0.83 | |||
31 | A" | 3027 | 2886 | 19.76 | |||
32 | A" | 2977 | 2838 | 19.20 | |||
33 | A" | 1516 | 1445 | 0.59 | |||
34 | A" | 1506 | 1436 | 1.02 | |||
35 | A" | 1494 | 1424 | 12.07 | |||
36 | A" | 1390 | 1326 | 9.00 | |||
37 | A" | 1327 | 1265 | 2.22 | |||
38 | A" | 1104 | 1052 | 1.92 | |||
39 | A" | 1059 | 1010 | 4.33 | |||
40 | A" | 961 | 916 | 0.18 | |||
41 | A" | 933 | 890 | 3.68 | |||
42 | A" | 892 | 850 | 49.89 | |||
43 | A" | 724 | 691 | 0.50 | |||
44 | A" | 531 | 507 | 9.30 | |||
45 | A" | 265 | 253 | 0.05 | |||
46 | A" | 209 | 199 | 0.89 | |||
47 | A" | 168 | 160 | 0.37 | |||
48 | A" | 29 | 27 | 0.08 |
A | B | C |
---|---|---|
0.14550 | 0.08242 | 0.08148 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.769 | -1.078 | 0.000 |
C2 | -0.487 | -0.669 | 0.000 |
C3 | -0.132 | 0.820 | 0.000 |
C4 | 0.665 | -1.662 | 0.000 |
C5 | 0.665 | 1.211 | 1.272 |
C6 | 0.665 | 1.211 | -1.272 |
H7 | -2.035 | -2.140 | 0.000 |
H8 | -2.597 | -0.361 | 0.000 |
H9 | -1.085 | 1.386 | 0.000 |
H10 | 0.286 | -2.698 | 0.000 |
H11 | 1.304 | -1.526 | -0.892 |
H12 | 1.304 | -1.526 | 0.892 |
H13 | 0.849 | 2.300 | 1.285 |
H14 | 0.104 | 0.936 | 2.183 |
H15 | 1.643 | 0.698 | 1.289 |
H16 | 0.849 | 2.300 | -1.285 |
H17 | 0.104 | 0.936 | -2.183 |
H18 | 1.643 | 0.698 | -1.289 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3461 | 2.5065 | 2.5030 | 3.5753 | 3.5753 | 1.0952 | 1.0952 | 2.5576 | 2.6165 | 3.2316 | 3.2316 | 4.4636 | 3.5117 | 4.0568 | 4.4636 | 3.5117 | 4.0568 | C2 | 1.3461 | 1.5311 | 1.5201 | 2.5457 | 2.5457 | 2.1360 | 2.1329 | 2.1409 | 2.1704 | 2.1765 | 2.1765 | 3.5010 | 2.7734 | 2.8401 | 3.5010 | 2.7734 | 2.8401 | C3 | 2.5065 | 1.5311 | 2.6069 | 1.5515 | 1.5515 | 3.5195 | 2.7333 | 1.1079 | 3.5426 | 2.8921 | 2.8921 | 2.1925 | 2.1989 | 2.1973 | 2.1925 | 2.1989 | 2.1973 | C4 | 2.5030 | 1.5201 | 2.6069 | 3.1420 | 3.1420 | 2.7422 | 3.5117 | 3.5145 | 1.1028 | 1.1060 | 1.1060 | 4.1697 | 3.4391 | 2.8613 | 4.1697 | 3.4391 | 2.8613 | C5 | 3.5753 | 2.5457 | 1.5515 | 3.1420 | 2.5448 | 4.4879 | 3.8381 | 2.1703 | 4.1279 | 3.5474 | 2.8363 | 1.1051 | 1.1040 | 1.1046 | 2.7863 | 3.5113 | 2.7896 | C6 | 3.5753 | 2.5457 | 1.5515 | 3.1420 | 2.5448 | 4.4879 | 3.8381 | 2.1703 | 4.1279 | 2.8363 | 3.5474 | 2.7863 | 3.5113 | 2.7896 | 1.1051 | 1.1040 | 1.1046 | H7 | 1.0952 | 2.1360 | 3.5195 | 2.7422 | 4.4879 | 4.4879 | 1.8659 | 3.6526 | 2.3872 | 3.5111 | 3.5111 | 5.4493 | 4.3368 | 4.8215 | 5.4493 | 4.3368 | 4.8215 | H8 | 1.0952 | 2.1329 | 2.7333 | 3.5117 | 3.8381 | 3.8381 | 1.8659 | 2.3111 | 3.7109 | 4.1683 | 4.1683 | 4.5403 | 3.7077 | 4.5564 | 4.5403 | 3.7077 | 4.5564 | H9 | 2.5576 | 2.1409 | 1.1079 | 3.5145 | 2.1703 | 2.1703 | 3.6526 | 2.3111 | 4.3077 | 3.8709 | 3.8709 | 2.4956 | 2.5264 | 3.0944 | 2.4956 | 2.5264 | 3.0944 | H10 | 2.6165 | 2.1704 | 3.5426 | 1.1028 | 4.1279 | 4.1279 | 2.3872 | 3.7109 | 4.3077 | 1.7905 | 1.7905 | 5.1914 | 4.2426 | 3.8772 | 5.1914 | 4.2426 | 3.8772 | H11 | 3.2316 | 2.1765 | 2.8921 | 1.1060 | 3.5474 | 2.8363 | 3.5111 | 4.1683 | 3.8709 | 1.7905 | 1.7839 | 4.4259 | 4.1176 | 3.1332 | 3.8734 | 3.0276 | 2.2841 | H12 | 3.2316 | 2.1765 | 2.8921 | 1.1060 | 2.8363 | 3.5474 | 3.5111 | 4.1683 | 3.8709 | 1.7905 | 1.7839 | 3.8734 | 3.0276 | 2.2841 | 4.4259 | 4.1176 | 3.1332 | H13 | 4.4636 | 3.5010 | 2.1925 | 4.1697 | 1.1051 | 2.7863 | 5.4493 | 4.5403 | 2.4956 | 5.1914 | 4.4259 | 3.8734 | 1.7952 | 1.7883 | 2.5707 | 3.8009 | 3.1348 | H14 | 3.5117 | 2.7734 | 2.1989 | 3.4391 | 1.1040 | 3.5113 | 4.3368 | 3.7077 | 2.5264 | 4.2426 | 4.1176 | 3.0276 | 1.7952 | 1.7949 | 3.8009 | 4.3660 | 3.8052 | H15 | 4.0568 | 2.8401 | 2.1973 | 2.8613 | 1.1046 | 2.7896 | 4.8215 | 4.5564 | 3.0944 | 3.8772 | 3.1332 | 2.2841 | 1.7883 | 1.7949 | 3.1348 | 3.8052 | 2.5785 | H16 | 4.4636 | 3.5010 | 2.1925 | 4.1697 | 2.7863 | 1.1051 | 5.4493 | 4.5403 | 2.4956 | 5.1914 | 3.8734 | 4.4259 | 2.5707 | 3.8009 | 3.1348 | 1.7952 | 1.7883 | H17 | 3.5117 | 2.7734 | 2.1989 | 3.4391 | 3.5113 | 1.1040 | 4.3368 | 3.7077 | 2.5264 | 4.2426 | 3.0276 | 4.1176 | 3.8009 | 4.3660 | 3.8052 | 1.7952 | 1.7949 | H18 | 4.0568 | 2.8401 | 2.1973 | 2.8613 | 2.7896 | 1.1046 | 4.8215 | 4.5564 | 3.0944 | 3.8772 | 2.2841 | 3.1332 | 3.1348 | 3.8052 | 2.5785 | 1.7883 | 1.7949 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 121.055 | C1 | C2 | C4 | 121.564 | |
C2 | C1 | H7 | 121.740 | C2 | C1 | H8 | 121.437 | |
C2 | C3 | C5 | 111.342 | C2 | C3 | C6 | 111.342 | |
C2 | C3 | H9 | 107.347 | C2 | C4 | H10 | 110.670 | |
C2 | C4 | H11 | 110.967 | C2 | C4 | H12 | 110.967 | |
C3 | C2 | C4 | 117.381 | C3 | C5 | H13 | 110.104 | |
C3 | C5 | H14 | 110.669 | C3 | C5 | H15 | 110.511 | |
C3 | C6 | H16 | 110.104 | C3 | C6 | H17 | 110.669 | |
C3 | C6 | H18 | 110.511 | C5 | C3 | C6 | 110.195 | |
C5 | C3 | H9 | 108.236 | C6 | C3 | H9 | 108.236 | |
H7 | C1 | H8 | 116.823 | H10 | C4 | H11 | 108.309 | |
H10 | C4 | H12 | 108.309 | H11 | C4 | H12 | 107.499 | |
H13 | C5 | H14 | 108.715 | H13 | C5 | H15 | 108.056 | |
H14 | C5 | H15 | 108.718 | H16 | C6 | H17 | 108.715 | |
H16 | C6 | H18 | 108.056 | H17 | C6 | H18 | 108.718 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.402 | |||
2 | C | 0.081 | |||
3 | C | -0.328 | |||
4 | C | -0.647 | |||
5 | C | -0.567 | |||
6 | C | -0.567 | |||
7 | H | 0.182 | |||
8 | H | 0.183 | |||
9 | H | 0.209 | |||
10 | H | 0.211 | |||
11 | H | 0.216 | |||
12 | H | 0.216 | |||
13 | H | 0.200 | |||
14 | H | 0.208 | |||
15 | H | 0.199 | |||
16 | H | 0.200 | |||
17 | H | 0.208 | |||
18 | H | 0.199 |
x | y | z | Total | |
---|---|---|---|---|
0.469 | 0.165 | 0.000 | 0.497 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.334 | 0.968 | 0.000 |
y | 0.968 | 9.653 | 0.000 |
z | 0.000 | 0.000 | 7.189 |
<r2> | 192.355 |
---|---|
(<r2>)1/2 | 13.869 |